SCRF半径和金属催化反应机理

来源 :第九届全国物理有机化学学术会议 | 被引量 : 0次 | 上传用户:long200466
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一般催化反应在溶液中进行,所以需要考虑其溶剂效应.目前常用的方法是采用PCM模型,该方法需要定义溶剂与溶质作用的空穴,一般采用分子中各原子的van der Waal半径的重叠来构成此空穴的表面,所以采用不同的半径对计算结果有一定的影响.
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